Browsing by Subject Chlorine
Showing results 1 to 16 of 16
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Nov-2020 | /Complex_(O) Co-Cl_Complex_(O)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -4036.82574094; Eh | |||
 | 28-Nov-2020 | /Complex_(O) Co-O_Complex_(O)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.82179956; Eh | |||
 | 28-Nov-2020 | /Complex_(O) Co-OH_Complex_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.49479251; Eh | |||
 | 28-Nov-2020 | /Complex_(O) Co-OOH_Complex_(O)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.58031727; Eh | |||
 | 28-Nov-2020 | /Complex_(O) Co-vac_Complex_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.76254615; Eh | |||
 | 28-Nov-2020 | /Complex_(R) Co-Cl_Complex_(R)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -4037.03517447; Eh | |||
 | 28-Nov-2020 | /Complex_(R) Co-O_Complex_(R)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.03177356; Eh | |||
 | 28-Nov-2020 | /Complex_(R) Co-OH_Complex_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.70352644; Eh | |||
 | 28-Nov-2020 | /Complex_(R) Co-OOH_Complex_(R)_ | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.78889657; Eh | |||
 | 28-Nov-2020 | /Complex_(R) Co-vac_Complex_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.96975056; Eh | |||
 | 28-Nov-2020 | /Solid_Surface Co-Cl_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -696.18387592; eV | |||
 | 28-Nov-2020 | /Solid_Surface Co-O_Surface_ISLS | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -698.38925767; eV | |||
 | 28-Nov-2020 | /Solid_Surface Co-O_Surface_LSLS | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -697.87704860; eV | |||
 | 28-Nov-2020 | /Solid_Surface Co-OH_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -703.84845128; eV | |||
 | 28-Nov-2020 | /Solid_Surface Co-OOH_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -708.03724249; eV | |||
 | 28-Nov-2020 | /Solid_Surface Co-vac_Surface | Hegner, Franziska Simone | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -694.60050226; eV |